Information card for entry 4075420

Structure parameters

• Formula: C64 H64 Cl2 O2 Zr2
• Calculated formula: C64 H64 Cl2 O2 Zr2
• SMILES: c1(c(c2ccccc2cc1)c1c(O[Zr]23456789%10(Cl)[c]%11([cH]3[cH]5[c]7([cH]9%11)C(=C)C)[C@@]3([C@]([c]52[cH]%10[c]8([cH]6[cH]45)C(=C)C)(CC3)C)C)ccc2c1cccc2)O[Zr]123456789(Cl)[cH]%10[cH]2[c]3([cH]8[c]4%10[C@@]2([C@]([c]35[cH]9[c]7([cH]6[cH]13)C(=C)C)(CC2)C)C)C(=C)C
• Title of publication: [2+2]-Cycloaddition and Subsequentmeso/racansa-Metallocene Interconversion by Photolysis of a Bis(1,3-dialkenylcyclopentadienyl)zirconium Complex
• Authors of publication: Paradies, Jan; Fröhlich, Roland; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3920
• a: 12.264 ± 0.001 Å
• b: 16.982 ± 0.001 Å
• c: 25.395 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5288.9 ± 0.6 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No